ITCMDBv1
IngredientID 23405

Juvenile hormone iii

C16H26O3

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23405
Core Entity Id
29199
Source Entity Count
1
Preferred Name
Juvenile hormone iii
Name En
Pubchem Id
5281523
Smiles Canonical
CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C
Molecular Formula
C16H26O3
Molecular Weight
266.3810
Inchikey
QVJMXSGZTCGLHZ-HONBPKQLSA-N
Inchi
InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1
Isomeric Smiles
C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C
Cas Id
Ob Score
Mol Logp
3.7898
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
7
Drug Likeness
0.3040
Polar Surface Area
38.8300
Molecular Volume
252.7900
Alogp
3.9180

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Juvenile hormone III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juvenile hormone iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Juvenile hormone iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
juvenile hormone iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22963-93-5
Role
alias
Source
HERB_v2
Preferred
No
Name
22963-93-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
B74U6BJ6J5
Role
alias
Source
itcmdb_public
Preferred
No
Name
B74U6BJ6J5
Role
alias
Source
HERB_v2
Preferred
No
Name
JH III
Role
alias
Source
HERB_v2
Preferred
No
Name
JH III
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (2E,6E)-(10R)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (2E,6E)-(10R)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (R-(E,E))-9-(3,3-dimethyloxiranyl)-3,7-dimethyl-2,6-nonadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (R-(E,E))-9-(3,3-dimethyloxiranyl)-3,7-dimethyl-2,6-nonadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 10,11-epoxy-3,7,11-trimethyl-trans,trans-(10R)-2,6-dodecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 10,11-epoxy-3,7,11-trimethyl-trans,trans-(10R)-2,6-dodecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 10,11-epoxy-3,7,11-trimethyl-trans,trans-2,6-dodecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 10,11-epoxy-3,7,11-trimethyl-trans,trans-2,6-dodecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl R-(+)-10,11-epoxyfarnesate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl R-(+)-10,11-epoxyfarnesate
Role
alias
Source
HERB_v2
Preferred
No
Name
juvenilehormone iii
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
碎米莎草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUI MI SHA CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rice Galingale
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

22963-93-5B74U6BJ6J5JH IIIMethyl (2E,6E)-(10R)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoateMethyl (R-(E,E))-9-(3,3-dimethyloxiranyl)-3,7-dimethyl-2,6-nonadienoateMethyl 10,11-epoxy-3,7,11-trimethyl-trans,trans-(10R)-2,6-dodecadienoateMethyl 10,11-epoxy-3,7,11-trimethyl-trans,trans-2,6-dodecadienoateMethyl R-(+)-10,11-epoxyfarnesatejuvenilehormone iiimethyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate碎米莎草SUI MI SHA CAORice Galingale

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031696
Tcmid
1198525575
Pub Chem
5281523
Tcmbank
TCMBANKIN022186TCMBANKIN052652
Etcm Ingredient
Juvenile hormone III
Itcmdb Generated
ITX-INGREDIENT-56317EB27BA6ITX-INGREDIENT-719E3AAC3026

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.51108
Jx
2.14888
Jy
2.22719
Bic
0.78733
Cic
0.73684
Phi
5.95267
Sic
0.82654
Log D
3.918
Sc 0
19
Sc 1
19
Sc 2
26
Alog P
3.918
Chi 0
14.4663
Chi 1
8.84737
Chi 2
8.35734
In Ch I
InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1
Mol Wt
266.381
Pmi X
33.7238
Energy
50.14
Sc 3 C
8
Sc 3 P
25
Smiles
CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C
Zagreb
90
Chi 3 C
2.06083
Chi 3 P
5.41685
Chi V 0
12.7852
Chi V 1
6.93462
Chi V 2
5.85161
Kappa 1
17.0526
Kappa 2
7.69526
Kappa 3
7.37279
Mol Log P
3.789800000000003
Sc 3 Ch
1
Alog P Mr
78.532
Chi 3 Ch
0.20412
Dipole X
-3.61558
Dipole Y
-2.19735
Dipole Z
-1.11619
Iac Mean
1.24815
In Ch Ikey
QVJMXSGZTCGLHZ-HONBPKQLSA-N
Is Chiral
0
Tcm Name
碎米莎草
Admet Bbb
0.501
Chi V 3 C
1.26819
Chi V 3 P
3.44409
Es Sum D O
11.036
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
3
Hbd Count
0
Iac Total
56.1671
Jurs Rasa
0.83559
Jurs Rncg
0.25515
Jurs Rncs
6.50656
Jurs Rpcg
0.55188
Jurs Rpcs
4.93192
Jurs Rpsa
0.1644
Jurs Sasa
522.305
Jurs Tasa
436.438
Jurs Tpsa
85.8674
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
83.2599
Shadow Xz
61.793
Shadow Yz
20.0067
Shadow Nu
4.38976
Tcm Name2
SUI MI SHA CAO
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4638.mol2
Reference
658, 3944
Chi V 3 Ch
0.11785
Dipole Mag
4.37568
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.16
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1253
Kappa 2 Am
7.01385
Kappa 3 Am
6.69125
Num Hdonors
0
Num Chains
6
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.813
Es Sum Dss C
2.186
Es Sum S Ch3
9.793
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-280.296
Jurs Dpsa 3
44.7071
Jurs Fnsa 1
0.76832
Jurs Fnsa 2
-1.10403
Jurs Fnsa 3
-0.07094
Jurs Fpsa 1
0.23167
Jurs Fpsa 2
0.11962
Jurs Fpsa 3
0.01466
Jurs Pnsa 1
401.301
Jurs Pnsa 2
-576.638
Jurs Pnsa 3
-37.0495
Jurs Ppsa 1
121.005
Jurs Ppsa 3
7.65758
Jurs Wnsa 1
209.601
Jurs Wnsa 2
-301.181
Jurs Wnsa 3
-19.3511
Jurs Wpsa 1
63.2013
Jurs Wpsa 3
3.99959
Num Pi Bonds
0
Tcm Name En
Rice Galingale
Admet Psa 2 D
35.16
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.067
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.427
Es Sum Sss Nh
0
Es Sum Ssss C
0.097
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.919
Admet Ext Ppb
2.13705
Drug Likeness
0.304
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
5
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
3
Organic Count
19
Rad Of Gyration
4.54863
Shadow Xyfrac
0.68654
Shadow Xzfrac
0.71295
Shadow Yzfrac
0.72418
Strain Energy
7.35
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
266.188
Molecular Sasa
495.493
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5056
Shadow Ylength
6.21739
Shadow Zlength
4.44342
Admet Bbb Level
1
Isomeric Smiles
C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C
Molecular Savol
424.741
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.294408
Admet Solubility
-4.138
Canonical Smiles
CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C
Herb Alias Names
22963-93-5JH IIImethyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoateMethyl R-(+)-10,11-epoxyfarnesateB74U6BJ6J5Methyl 10,11-epoxy-3,7,11-trimethyl-trans,trans-2,6-dodecadienoateMethyl (2E,6E)-(10R)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoateMethyl (R-(E,E))-9-(3,3-dimethyloxiranyl)-3,7-dimethyl-2,6-nonadienoateMethyl 10,11-epoxy-3,7,11-trimethyl-trans,trans-(10R)-2,6-dodecadienoatemethyl (2e,6e,10r)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoate
Minimized Energy
42.79
Molecular Weight
266.190
Molecular Volume
252.79
Molecular Weight
266.38 g/mol
Num Macro Chains
0
Molecular Formula
C16H26O3
Molecular Formula
C16H26O3
Molecular Formula
C16H26O3
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.409
Admet Ext Hepatotoxic
-10.0247
Admet Unknown Alog P98
0
Molecular Surface Area
330.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
38.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.112
Admet Ext Ppb Applicability#Md
11.2559
Fda Maximum Daily Dose (Fdamdd)
0.278
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4764
Admet Ext Ppb Applicability#Mdpvalue
0.357117
Molecular Fractional Polar Surface Area
0.117
Admet Ext Hepatotoxic Applicability#Md
11.1006
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001026
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004479
Quantitative Estimate Of Drug Likeness（Qed）
0.304